5-bromo-3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridine;4-[3-[4-[(4-ethylpiperazin-1-yl)methyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline;4-[3-[4-(imidazol-1-ylmethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline;4-[[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]methyl]morpholine

C97H81BrN28O2 — CID 162259821

IUPAC5-bromo-3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridine;4-[3-[4-[(4-ethylpiperazin-1-yl)methyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline;4-[3-[4-(imidazol-1-ylmethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline;4-[[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]methyl]morpholine
SMILESCCN1CCN(Cc2cccc3[nH]c(-c4[nH]nc5ncc(-c6cncc7ccccc67)cc45)nc23)CC1.COCc1cccc2[nH]c(-c3[nH]nc4ncc(Br)cc34)nc12.c1ccc2c(-c3cnc4n[nH]c(-c5nc6c(CN7CCOCC7)cccc6[nH]5)c4c3)cncc2c1.c1ccc2c(-c3cnc4n[nH]c(-c5nc6c(Cn7ccnc7)cccc6[nH]5)c4c3)cncc2c1
InChIInChI=1S/C29H28N8.C27H23N7O.C26H18N8.C15H12BrN5O/c1-2-36-10-12-37(13-11-36)18-20-7-5-9-25-26(20)33-29(32-25)27-23-14-21(16-31-28(23)35-34-27)24-17-30-15-19-6-3-4-8-22(19)24;1-2-6-20-17(4-1)13-28-15-22(20)19-12-21-25(32-33-26(21)29-14-19)27-30-23-7-3-5-18(24(23)31-27)16-34-8-10-35-11-9-34;1-2-6-19-16(4-1)11-28-13-21(19)18-10-20-24(32-33-25(20)29-12-18)26-30-22-7-3-5-17(23(22)31-26)14-34-9-8-27-15-34;1-22-7-8-3-2-4-11-12(8)19-15(18-11)13-10-5-9(16)6-17-14(10)21-20-13/h3-9,14-17H,2,10-13,18H2,1H3,(H,32,33)(H,31,34,35);1-7,12-15H,8-11,16H2,(H,30,31)(H,29,32,33);1-13,15H,14H2,(H,30,31)(H,29,32,33);2-6H,7H2,1H3,(H,18,19)(H,17,20,21)
InChIKeyZZBXVZDWWCCCLI-UHFFFAOYSA-N
MW1750.81 g/mol
LogP17.77
Rot. Bonds16

About 5-bromo-3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridine;4-[3-[4-[(4-ethylpiperazin-1-yl)methyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline;4-[3-[4-(imidazol-1-ylmethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline;4-[[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]methyl]morpholine

5-bromo-3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridine;4-[3-[4-[(4-ethylpiperazin-1-yl)methyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline;4-[3-[4-(imidazol-1-ylmethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline;4-[[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]methyl]morpholine (PubChem CID 162259821) has the molecular formula C97H81BrN28O2 and a molecular weight of 1750.81 g/mol. Its IUPAC name is 5-bromo-3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridine;4-[3-[4-[(4-ethylpiperazin-1-yl)methyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline;4-[3-[4-(imidazol-1-ylmethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline;4-[[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]methyl]morpholine.

Molecular Properties

Compound Name5-bromo-3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridine;4-[3-[4-[(4-ethylpiperazin-1-yl)methyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline;4-[3-[4-(imidazol-1-ylmethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline;4-[[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]methyl]morpholine
PubChem CID162259821
Molecular FormulaC97H81BrN28O2
Molecular Weight1750.81 g/mol
Exact Mass1748.63
IUPAC Name5-bromo-3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridine;4-[3-[4-[(4-ethylpiperazin-1-yl)methyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline;4-[3-[4-(imidazol-1-ylmethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline;4-[[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]methyl]morpholine
SMILESCCN1CCN(Cc2cccc3[nH]c(-c4[nH]nc5ncc(-c6cncc7ccccc67)cc45)nc23)CC1.COCc1cccc2[nH]c(-c3[nH]nc4ncc(Br)cc34)nc12.c1ccc2c(-c3cnc4n[nH]c(-c5nc6c(CN7CCOCC7)cccc6[nH]5)c4c3)cncc2c1.c1ccc2c(-c3cnc4n[nH]c(-c5nc6c(Cn7ccnc7)cccc6[nH]5)c4c3)cncc2c1
InChIInChI=1S/C29H28N8.C27H23N7O.C26H18N8.C15H12BrN5O/c1-2-36-10-12-37(13-11-36)18-20-7-5-9-25-26(20)33-29(32-25)27-23-14-21(16-31-28(23)35-34-27)24-17-30-15-19-6-3-4-8-22(19)24;1-2-6-20-17(4-1)13-28-15-22(20)19-12-21-25(32-33-26(21)29-14-19)27-30-23-7-3-5-18(24(23)31-27)16-34-8-10-35-11-9-34;1-2-6-19-16(4-1)11-28-13-21(19)18-10-20-24(32-33-25(20)29-12-18)26-30-22-7-3-5-17(23(22)31-26)14-34-9-8-27-15-34;1-22-7-8-3-2-4-11-12(8)19-15(18-11)13-10-5-9(16)6-17-14(10)21-20-13/h3-9,14-17H,2,10-13,18H2,1H3,(H,32,33)(H,31,34,35);1-7,12-15H,8-11,16H2,(H,30,31)(H,29,32,33);1-13,15H,14H2,(H,30,31)(H,29,32,33);2-6H,7H2,1H3,(H,18,19)(H,17,20,21)
InChIKeyZZBXVZDWWCCCLI-UHFFFAOYSA-N
XLogP17.77
TPSA365.67 Ų
H-Bond Donors8
H-Bond Acceptors22
Rotatable Bonds16
Heavy Atoms128
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001750.81
LogP ≤ 517.77
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1022

Analyze 5-bromo-3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridine;4-[3-[4-[(4-ethylpiperazin-1-yl)methyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline;4-[3-[4-(imidazol-1-ylmethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline;4-[[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]methyl]morpholine with MolForge

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Launch Full Analysis

Related Compounds

4-(3-(4-(methoxymethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazolo[3,4-b]pyridin-5-yl)isoquinoline
CID 135497854
4-[[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]morpholine
CID 135497790
3-bromo-5-propan-2-ylpyridine;3-chloro-5-propan-2-ylpyridine;N,N-dimethyl-2-propan-2-ylpyrimidin-5-amine;2-ethoxy-5-propan-2-ylpyridine;3-fluoro-5-propan-2-ylpyridine;2-methoxy-5-propan-2-ylpyridine;3-(4-methylphenyl)-5-propan-2-yl-1H-1,2,4-triazole;1-methyl-4-propan-2-ylbenzotriazole;1-methyl-4-propan-2-ylindole;2-methyl-5-propan-2-ylpyrazine;bis(3-methyl-5-propan-2-ylpyridine);4-methyl-3-propan-2-ylpyridine;1-methyl-3-propan-2-ylpyridin-1-ium;2-methyl-5-propan-2-ylpyrimidine;5-methyl-2-propan-2-ylpyrimidine;3-phenyl-5-propan-2-yl-1H-1,2,4-triazole;4-propan-2-yl-2H-benzotriazole;4-propan-2-yl-1H-indole;4-propan-2-ylisoquinoline;2-propan-2-ylpyrimidin-5-amine;5-propan-2-yl-1H-pyrrolo[2,3-b]pyridine;4-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)pyridine;2-propan-2-yl-5-(trifluoromethyl)pyrazine;5-propan-2-yl-2-(trifluoromethyl)pyrimidine
CID 161926717
N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-2-methyl-4-[[3-(oxan-2-yl)-2H-indazol-4-yl]methyl]-1H-imidazo[4,5-c]pyridin-6-amine
CID 90176635
4-[[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-4-methyl-3-pyridinyl]methyl]morpholine
CID 135497795
4-[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-2-pyridinyl]morpholine
CID 135497801
4-[3-[4-(2-methoxyethoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline
CID 135497866
4-[2-[[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]methoxy]ethyl]morpholine
CID 135497867
4-[3-[4-(2-ethoxyethoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline
CID 135497868
N-[[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-2-morpholin-4-ylethanamine
CID 136162858
4-[ethoxy-[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]methyl]morpholine
CID 136657545
N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-5-[[4,6,6-trimethyl-2-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]furo[3,4-c]pyrazol-4-yl]methyl]imidazo[2,1-a]isoquinolin-8-amine
CID 137551807

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridine;4-[3-[4-[(4-ethylpiperazin-1-yl)methyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline;4-[3-[4-(imidazol-1-ylmethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline;4-[[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]methyl]morpholine?
The IUPAC name of 5-bromo-3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridine;4-[3-[4-[(4-ethylpiperazin-1-yl)methyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline;4-[3-[4-(imidazol-1-ylmethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline;4-[[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]methyl]morpholine (CID 162259821) is 5-bromo-3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridine;4-[3-[4-[(4-ethylpiperazin-1-yl)methyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline;4-[3-[4-(imidazol-1-ylmethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline;4-[[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]methyl]morpholine.
What is the SMILES notation for 5-bromo-3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridine;4-[3-[4-[(4-ethylpiperazin-1-yl)methyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline;4-[3-[4-(imidazol-1-ylmethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline;4-[[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]methyl]morpholine?
The canonical SMILES for 5-bromo-3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridine;4-[3-[4-[(4-ethylpiperazin-1-yl)methyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline;4-[3-[4-(imidazol-1-ylmethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline;4-[[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]methyl]morpholine is CCN1CCN(Cc2cccc3[nH]c(-c4[nH]nc5ncc(-c6cncc7ccccc67)cc45)nc23)CC1.COCc1cccc2[nH]c(-c3[nH]nc4ncc(Br)cc34)nc12.c1ccc2c(-c3cnc4n[nH]c(-c5nc6c(CN7CCOCC7)cccc6[nH]5)c4c3)cncc2c1.c1ccc2c(-c3cnc4n[nH]c(-c5nc6c(Cn7ccnc7)cccc6[nH]5)c4c3)cncc2c1.
What is the InChIKey of 5-bromo-3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridine;4-[3-[4-[(4-ethylpiperazin-1-yl)methyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline;4-[3-[4-(imidazol-1-ylmethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline;4-[[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]methyl]morpholine?
The InChIKey is ZZBXVZDWWCCCLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N8.C27H23N7O.C26H18N8.C15H12BrN5O/c1-2-36-10-12-37(13-11-36)18-20-7-5-9-25-26(20)33-29(32-25)27-23-14-21(16-31-28(23)35-34-27)24-17-30-15-19-6-3-4-8-22(19)24;1-2-6-20-17(4-1)13-28-15-22(20)19-12-21-25(32-33-26(21)29-14-19)27-30-23-7-3-5-18(24(23)31-27)16-34-8-10-35-11-9-34;1-2-6-19-16(4-1)11-28-13-21(19)18-10-20-24(32-33-25(20)29-12-18)26-30-22-7-3-5-17(23(22)31-26)14-34-9-8-27-15-34;1-22-7-8-3-2-4-11-12(8)19-15(18-11)13-10-5-9(16)6-17-14(10)21-20-13/h3-9,14-17H,2,10-13,18H2,1H3,(H,32,33)(H,31,34,35);1-7,12-15H,8-11,16H2,(H,30,31)(H,29,32,33);1-13,15H,14H2,(H,30,31)(H,29,32,33);2-6H,7H2,1H3,(H,18,19)(H,17,20,21).
What are the key properties of 5-bromo-3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridine;4-[3-[4-[(4-ethylpiperazin-1-yl)methyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline;4-[3-[4-(imidazol-1-ylmethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline;4-[[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]methyl]morpholine?
5-bromo-3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridine;4-[3-[4-[(4-ethylpiperazin-1-yl)methyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline;4-[3-[4-(imidazol-1-ylmethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline;4-[[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]methyl]morpholine has a molecular weight of 1750.81 g/mol, XLogP of 17.77, 16 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridine;4-[3-[4-[(4-ethylpiperazin-1-yl)methyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline;4-[3-[4-(imidazol-1-ylmethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline;4-[[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]methyl]morpholine is sourced from PubChem (CID 162259821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).